Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersection

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F17%3A10372325" target="_blank" >RIV/00216208:11320/17:10372325 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/c7cp01643c" target="_blank" >http://dx.doi.org/10.1039/c7cp01643c</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c7cp01643c" target="_blank" >10.1039/c7cp01643c</a>

Result language

angličtina

Original language name

Role of electronic correlations in photoionization of NO2 in the vicinity of the 2A1/2B2 conical intersection

Original language description

We present the first ab initio multi-channel photoionization calculations for NO2 in the vicinity of the 2A1/2B2 conical intersection, for a range of nuclear geometries, using our newly developed set of tools based on the ab initio multichannel R-matrix method. Electronic correlation is included in both the neutral and the scattering states of the molecule via configuration interaction. Configuration mixing is especially important around conical intersections and avoided crossings, both pertinent for NO2, and manifests itself via significant variations in photoelectron angular distributions. The method allows for a balanced and accurate description of the photoionization/photorecombination for a number of different ionic channels in a wide range of photoelectron energies up to 100 eV. Proper account of electron correlations is crucial for interpreting time-resolved signals in photoelectron spectroscopy and high harmonic generation (HHG) from polyatomic molecules.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10300 - Physical sciences

Project

<a href="/en/project/GA16-17230S" target="_blank" >GA16-17230S: Theoretical description of electron-driven molecular processes in plasma.</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Volume of the periodical

19

Issue of the periodical within the volume

30

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

19673-19682

UT code for WoS article

000407053000016

EID of the result in the Scopus database

2-s2.0-85027324361